(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide

C31H39N3O5 — CID 147504015

IUPAC(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
SMILESC[C@H](NC(=O)C(CC(=O)c1ccccc1)Cc1ccccc1)C(=O)CCC(=O)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C31H39N3O5/c1-22(27(35)14-15-28(36)31(39)34-18-16-26(17-19-34)33(2)3)32-30(38)25(20-23-10-6-4-7-11-23)21-29(37)24-12-8-5-9-13-24/h4-13,22,25-26H,14-21H2,1-3H3,(H,32,38)/t22-,25?/m0/s1
InChIKeyFHZBBIIEGAYCSN-XADRRFQNSA-N
MW533.67 g/mol
LogP3.09
Rot. Bonds13

About (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide

(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide (PubChem CID 147504015) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
PubChem CID147504015
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide
SMILESC[C@H](NC(=O)C(CC(=O)c1ccccc1)Cc1ccccc1)C(=O)CCC(=O)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C31H39N3O5/c1-22(27(35)14-15-28(36)31(39)34-18-16-26(17-19-34)33(2)3)32-30(38)25(20-23-10-6-4-7-11-23)21-29(37)24-12-8-5-9-13-24/h4-13,22,25-26H,14-21H2,1-3H3,(H,32,38)/t22-,25?/m0/s1
InChIKeyFHZBBIIEGAYCSN-XADRRFQNSA-N
XLogP3.09
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 77473213
(2R)-2-benzyl-N-[(2S,5S)-10-morpholin-4-yl-3,6,7,10-tetraoxo-5-propan-2-yldecan-2-yl]-4-oxo-4-phenylbutanamide
CID 149030050
(2R)-2-benzyl-N-[(2S,5S)-5-tert-butyl-8-cyclohexyl-3,6,7-trioxooctan-2-yl]-4-oxo-4-phenylbutanamide
CID 161251890
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
(2R)-2-benzyl-4-[4-(dimethylamino)piperidin-1-yl]oxy-4-oxobutanoic acid
CID 22855343
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
(2R)-2-benzyl-N-[(2S,5S)-9-(4-methylsulfonylphenyl)-3,6,7-trioxo-5-propan-2-ylnonan-2-yl]-4-oxo-4-pyridin-4-ylbutanamide
CID 158837427
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
N-[3-[4-(N-methylanilino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 136578286
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
CID 148717218

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide (CID 147504015) is (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide is C[C@H](NC(=O)C(CC(=O)c1ccccc1)Cc1ccccc1)C(=O)CCC(=O)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide?
The InChIKey is FHZBBIIEGAYCSN-XADRRFQNSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-22(27(35)14-15-28(36)31(39)34-18-16-26(17-19-34)33(2)3)32-30(38)25(20-23-10-6-4-7-11-23)21-29(37)24-12-8-5-9-13-24/h4-13,22,25-26H,14-21H2,1-3H3,(H,32,38)/t22-,25?/m0/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide?
(2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide has a molecular weight of 533.67 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-7-[4-(dimethylamino)piperidin-1-yl]-3,6,7-trioxoheptan-2-yl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 147504015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).